2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

C22H37N5O — CID 70776430

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CCC(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)CC1
InChIInChI=1S/C22H37N5O/c1-18(2)25-11-5-20(6-12-25)26-13-8-22(9-14-26)7-3-21(28)27(16-22)10-4-19-15-23-17-24-19/h15,17-18,20H,3-14,16H2,1-2H3,(H,23,24)
InChIKeyZSIRBJGSXGLTGP-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70776430) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70776430
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)N1CCC(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)CC1
InChIInChI=1S/C22H37N5O/c1-18(2)25-11-5-20(6-12-25)26-13-8-22(9-14-26)7-3-21(28)27(16-22)10-4-19-15-23-17-24-19/h15,17-18,20H,3-14,16H2,1-2H3,(H,23,24)
InChIKeyZSIRBJGSXGLTGP-UHFFFAOYSA-N
XLogP2.53
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-cyclohexylpropanamide
CID 44406448
1-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)heptan-1-one
CID 44406488
4-Pyrimidinecarboxamide, hexahydro-N-(2-(2-aminocarbonyl)-1-piperidinyl)-1-(1H-imidazol-4-ylmethyl-2-oxoethyl)-2,6-dioxo-1-methyl-, (4S-(4R*(R*(R*))))-, hemihydrate
CID 3080377
N-Butyl-6-{[2-(1H-imidazol-5-yl)ethyl]amino}heptanamide
CID 13974548
(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742643
(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742651
(S)-N-(1-(5-tert-butyl-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589709
N-cyclopropyl-1-[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 45186446
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-imidazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56885865
8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
8-(1H-imidazol-2-ylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70713311
N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide
CID 70715593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70776430) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)N1CCC(N2CCC3(CCC(=O)N(CCc4cnc[nH]4)C3)CC2)CC1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZSIRBJGSXGLTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-18(2)25-11-5-20(6-12-25)26-13-8-22(9-14-26)7-3-21(28)27(16-22)10-4-19-15-23-17-24-19/h15,17-18,20H,3-14,16H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 387.57 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-(1-propan-2-ylpiperidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70776430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).